2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C32H39NO10 — CID 11692869

IUPAC2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccccc1C1(O)CCC2(CC1CN(C)C)OCCc1c2oc2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H31NO3.C6H8O7/c1-18-8-4-6-10-22(18)26(28)14-13-25(16-19(26)17-27(2)3)24-21(12-15-29-25)20-9-5-7-11-23(20)30-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,19,28H,12-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKLCGITFHIWPGER-UHFFFAOYSA-N
MW597.66 g/mol
LogP3.51
Rot. Bonds8

About 2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 11692869) has the molecular formula C32H39NO10 and a molecular weight of 597.66 g/mol. Its IUPAC name is 2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID11692869
Molecular FormulaC32H39NO10
Molecular Weight597.66 g/mol
Exact Mass597.26
IUPAC Name2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccccc1C1(O)CCC2(CC1CN(C)C)OCCc1c2oc2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H31NO3.C6H8O7/c1-18-8-4-6-10-22(18)26(28)14-13-25(16-19(26)17-27(2)3)24-21(12-15-29-25)20-9-5-7-11-23(20)30-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,19,28H,12-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKLCGITFHIWPGER-UHFFFAOYSA-N
XLogP3.51
TPSA177.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 11692869) is 2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1ccccc1C1(O)CCC2(CC1CN(C)C)OCCc1c2oc2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KLCGITFHIWPGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3.C6H8O7/c1-18-8-4-6-10-22(18)26(28)14-13-25(16-19(26)17-27(2)3)24-21(12-15-29-25)20-9-5-7-11-23(20)30-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,19,28H,12-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 597.66 g/mol, XLogP of 3.51, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 11692869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).